Details of the Drug

General Information of Drug (ID: DMYPT2H)

• Drug Name: PMID25980951-Compound-1
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 565.7
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H40FN7O3
  IUPAC Name: N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCC2=CC=C(C=C2)F)C(=O)C3=CN4C=CC=NC4=N3)C(C)(C)C)NC
  InChI: InChI=1S/C30H40FN7O3/c1-20(32-5)26(39)35-25(30(2,3)4)28(41)38-16-6-8-23(38)18-36(17-13-21-9-11-22(31)12-10-21)27(40)24-19-37-15-7-14-33-29(37)34-24/h7,9-12,14-15,19-20,23,25,32H,6,8,13,16-18H2,1-5H3,(H,35,39)/t20-,23-,25+/m0/s1
  InChIKey: HWFGTCIBSHAQOY-GRYUFTJMSA-N
• Cross-matching ID:
  PubChem CID: 68265428
  TTD ID: D0R3YM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cellular inhibitor of apoptosis 1 (BIRC2)	TTQ5LRD	BIRC2_HUMAN	Antagonist	[1]
Cellular inhibitor of apoptosis 2 (BIRC3)	TTIRY6K	BIRC3_HUMAN	Antagonist	[1]
X-linked inhibitor of apoptosis protein (XIAP)	TTR7B60	XIAP_HUMAN	Antagonist	[1]

References

• [1] Small molecule inhibitor of apoptosis proteins antagonists: a patent review.Expert Opin Ther Pat. 2015 Jul;25(7):755-74.